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WIREs Comput Mol Sci
Impact Factor: 8.127

Ab Initio Electronic Structure Methods

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The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states

Advanced Review
Andreas Dreuw, Michael Wormit
Published Online: Sep 26 2014
DOI:10.1002/wcms.1206

Abstract Full article on Wiley Online Library:   HTML | PDF
All‐electron basis sets for heavy elements

Advanced Review
Dimitrios A. Pantazis, Frank Neese
Published Online: Aug 12 2014
DOI:10.1002/wcms.1177

Abstract Full article on Wiley Online Library:   HTML | PDF
Dirac‐exact relativistic methods: the normalized elimination of the small component method

Advanced Review
Dieter Cremer, Wenli Zou, Michael Filatov
Published Online: Feb 12 2014
DOI:10.1002/wcms.1181

Abstract Full article on Wiley Online Library:   HTML | PDF
Analytical derivatives, forces, force constants, molecular geometries, and related response properties in electronic structure theory

Overview
Peter Pulay
Published Online: Sep 23 2013
DOI:10.1002/wcms.1171

Abstract Full article on Wiley Online Library:   HTML | PDF
Linear‐scaling self‐consistent field methods for large molecules

Advanced Review
Christian Ochsenfeld, Matthias Beer, Jörg Kussmann
Published Online: Jan 16 2013
DOI:10.1002/wcms.1138

Abstract Full article on Wiley Online Library:   HTML | PDF
Understanding palladium complexes structures and reactivities: beyond classical point of view

Overview
Etienne Derat, Giovanni Maestri
Published Online: Jan 10 2013
DOI:10.1002/wcms.1137

Abstract Full article on Wiley Online Library:   HTML | PDF
From configuration interaction to coupled cluster theory: The quadratic configuration interaction approach

Advanced Review
Dieter Cremer
Published Online: Jan 09 2013
DOI:10.1002/wcms.1131

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational methods for contemporary carbene chemistry

Overview
Dennis Gerbig, David Ley
Published Online: Nov 15 2012
DOI:10.1002/wcms.1124

Abstract Full article on Wiley Online Library:   HTML | PDF
Atomic orbital basis sets

Advanced Review
Frank Jensen
Published Online: Oct 24 2012
DOI:10.1002/wcms.1123

Abstract Full article on Wiley Online Library:   HTML | PDF
State‐specific multireference coupled‐cluster theory

Advanced Review
Andreas Köhn, Matthias Hanauer, Leonie Anna Mück, Thomas‐Christian Jagau, Jürgen Gauss
Published Online: Oct 16 2012
DOI:10.1002/wcms.1120

Abstract Full article on Wiley Online Library:   HTML | PDF
Electron propagator theory: an approach to prediction and interpretation in quantum chemistry

Advanced Review
Joseph Vincent Ortiz
Published Online: Sep 25 2012
DOI:10.1002/wcms.1116

Abstract Full article on Wiley Online Library:   HTML | PDF
Ab initio nonorthogonal valence bond methods

Advanced Review
Peifeng Su, Wei Wu
Published Online: Jul 12 2012
DOI:10.1002/wcms.1105

Abstract Full article on Wiley Online Library:   HTML | PDF
Spin‐component‐scaled electron correlation methods

Advanced Review
Stefan Grimme, Lars Goerigk, Reinhold F. Fink
Published Online: Jun 22 2012
DOI:10.1002/wcms.1110

Abstract Full article on Wiley Online Library:   HTML | PDF
Low entanglement wavefunctions

Focus Article
Garnet Kin‐Lic Chan
Published Online: May 25 2012
DOI:10.1002/wcms.1095

Abstract Full article on Wiley Online Library:   HTML | PDF
Polarizable continuum model

Advanced Review
Benedetta Mennucci
Published Online: Jan 17 2012
DOI:10.1002/wcms.1086

Abstract Full article on Wiley Online Library:   HTML | PDF
Ab initio calculation of magnetic circular dichroism

Overview
Kenneth Ruud, Sonia Coriani, Thomas Kjærgaard
Published Online: Jan 17 2012
DOI:10.1002/wcms.1091

Abstract Full article on Wiley Online Library:   HTML | PDF
Multiconfiguration second‐order perturbation theory approach to strong electron correlation in chemistry and photochemistry

Advanced Review
Daniel Roca‐Sanjuán, Francesco Aquilante, Roland Lindh
Published Online: Nov 21 2011
DOI:10.1002/wcms.97

Abstract Full article on Wiley Online Library:   HTML | PDF
Excited state coupled cluster methods

Advanced Review
Kristian Sneskov, Ove Christiansen
Published Online: Nov 21 2011
DOI:10.1002/wcms.99

Abstract Full article on Wiley Online Library:   HTML | PDF
Resummation methods

Advanced Review
David Z. Goodson
Published Online: Nov 08 2011
DOI:10.1002/wcms.92

Abstract Full article on Wiley Online Library:   HTML | PDF
Symmetry‐adapted perturbation theory of intermolecular forces

Overview
Krzysztof Szalewicz
Published Online: Aug 30 2011
DOI:10.1002/wcms.86

Abstract Full article on Wiley Online Library:   HTML | PDF
Coupled‐cluster theory and its equation‐of‐motion extensions

Overview
Rodney J. Bartlett
Published Online: Jul 25 2011
DOI:10.1002/wcms.76

Abstract Full article on Wiley Online Library:   HTML | PDF
Wavefunction methods for noncovalent interactions

Advanced Review
Edward G. Hohenstein, C. David Sherrill
Published Online: Jul 15 2011
DOI:10.1002/wcms.84

Abstract Full article on Wiley Online Library:   HTML | PDF
Anharmonic molecular force fields

Advanced Review
Attila G. Császár
Published Online: Jul 12 2011
DOI:10.1002/wcms.75

Abstract Full article on Wiley Online Library:   HTML | PDF
Multi‐electron integrals

Advanced Review
Simen Reine, Trygve Helgaker, Roland Lindh
Published Online: Jul 06 2011
DOI:10.1002/wcms.78

Abstract Full article on Wiley Online Library:   HTML | PDF
Gn theory

Advanced Review
Larry A. Curtiss, Paul C. Redfern, Krishnan Raghavachari
Published Online: Jun 20 2011
DOI:10.1002/wcms.59

Abstract Full article on Wiley Online Library:   HTML | PDF
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